High-pressure-activated carbon tetrachloride decomposition

doi:10.1088/1674-1056/23/2/023302

Abstract The pressure-induced molecular dissociation as one of the fundamental problems in physical sciences has aroused many theoretical and experimental studies. Here, using a newly developed particle swarm optimization algorithm, we investigate the high-pressure-induced molecular dissociation. The results show that the carbon tetrachloride (CCl₄) is unstable and dissociates into C₂Cl₆ and Cl₂ under approximately 120 GPa and more. The dissociation is confirmed by the lattice dynamic calculations and electronic structure of the Pa3 structure with pressure evolution. The dissociation pressure is far larger than that in the case of high temperature, indicating that the temperature effectively reduces the activation barrier of the dissociation reaction of CCl₄. This research improves the understanding of the dissociation reactions of CCl₄ and other halogen compounds under high pressures.

Keywords: crystal structure prediction decomposition carbon tetrachloride high pressure

Received: 31 March 2013
Revised: 11 July 2013
Accepted manuscript online:

PACS:	33.15.-e	(Properties of molecules)
	33.15.Fm	(Bond strengths, dissociation energies)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10974067 and 11104107), the Program of the Science and Technology Department of Jilin Province, China (Grant Nos. 20090534 and 20101508), and the China Postdoctoral Science Foundation (Grant No. 20110491320).

Corresponding Authors: Sun Cheng-Lin
E-mail: chenglin@jlu.edu.cn

About author: 33.15.-e; 33.15.Fm

Cite this article:

Chen Yuan-Zheng (陈元正), Zhou Mi (周密), Sun Mei-Jiao (孙美娇), Li Zuo-Wei (里佐威), Sun Cheng-Lin (孙成林) High-pressure-activated carbon tetrachloride decomposition 2014 Chin. Phys. B 23 023302

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